3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid

C9H9NO4S — CID 54016337

IUPAC3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
SMILESNC(=O)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H9NO4S/c10-9(11)8(15(12,13)14)6-7-4-2-1-3-5-7/h1-6H,(H2,10,11)(H,12,13,14)
InChIKeyKVWUSXMTAGNHCF-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.40
Rot. Bonds3

About 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid

3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid (PubChem CID 54016337) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
PubChem CID54016337
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
SMILESNC(=O)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H9NO4S/c10-9(11)8(15(12,13)14)6-7-4-2-1-3-5-7/h1-6H,(H2,10,11)(H,12,13,14)
InChIKeyKVWUSXMTAGNHCF-UHFFFAOYSA-N
XLogP0.40
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Xrtskrbkmfjbjv-uhfffaoysa-
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trifluoro-N-[(2e)-3-phenylprop-2-enoyl]methanesulfonamide
CID 122220938
2-Propenamide, N-[(4-methylphenyl)sulfonyl]-
CID 11746302
alpha-Toluenesulfonyl acetamide
CID 47270937
Benzylsulfonyl-oxamide
CID 68846136
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CID 69342969
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CID 141308342

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid (CID 54016337) is 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid is NC(=O)C(=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
The InChIKey is KVWUSXMTAGNHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c10-9(11)8(15(12,13)14)6-7-4-2-1-3-5-7/h1-6H,(H2,10,11)(H,12,13,14).
What are the key properties of 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid?
3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid has a molecular weight of 227.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid is sourced from PubChem (CID 54016337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).